CID 490294

Chembl340936

Structural Information

Molecular Formula
C9H10FN3O2S
SMILES
C1=CN(C(=O)N=C1N)[C@@H]2C(=C[C@@H](S2)CO)F
InChI
InChI=1S/C9H10FN3O2S/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-3,5,8,14H,4H2,(H2,11,12,15)/t5-,8+/m1/s1
InChIKey
MDRPEZTWCDZFLH-XRGYYRRGSA-N
Compound name
4-amino-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

243.04778 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05506 148.3
[M+Na]+ 266.03700 158.9
[M-H]- 242.04050 150.6
[M+NH4]+ 261.08160 164.9
[M+K]+ 282.01094 154.0
[M+H-H2O]+ 226.04504 140.5
[M+HCOO]- 288.04598 164.4
[M+CH3COO]- 302.06163 188.9
[M+Na-2H]- 264.02245 148.1
[M]+ 243.04723 147.6
[M]- 243.04833 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.